1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole

C12H21IN2O — CID 122170771

IUPAC1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole
SMILESCCCCn1cc(I)c(COCC(C)C)n1
InChIInChI=1S/C12H21IN2O/c1-4-5-6-15-7-11(13)12(14-15)9-16-8-10(2)3/h7,10H,4-6,8-9H2,1-3H3
InChIKeyNDIUDOGFPDGYDI-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.46
Rot. Bonds7

About 1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole

1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole (PubChem CID 122170771) has the molecular formula C12H21IN2O and a molecular weight of 336.22 g/mol. Its IUPAC name is 1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole.

Molecular Properties

Compound Name1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole
PubChem CID122170771
Molecular FormulaC12H21IN2O
Molecular Weight336.22 g/mol
Exact Mass336.07
IUPAC Name1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole
SMILESCCCCn1cc(I)c(COCC(C)C)n1
InChIInChI=1S/C12H21IN2O/c1-4-5-6-15-7-11(13)12(14-15)9-16-8-10(2)3/h7,10H,4-6,8-9H2,1-3H3
InChIKeyNDIUDOGFPDGYDI-UHFFFAOYSA-N
XLogP3.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole?
The IUPAC name of 1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole (CID 122170771) is 1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole.
What is the SMILES notation for 1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole?
The canonical SMILES for 1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole is CCCCn1cc(I)c(COCC(C)C)n1.
What is the InChIKey of 1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole?
The InChIKey is NDIUDOGFPDGYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IN2O/c1-4-5-6-15-7-11(13)12(14-15)9-16-8-10(2)3/h7,10H,4-6,8-9H2,1-3H3.
What are the key properties of 1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole?
1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole has a molecular weight of 336.22 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole is sourced from PubChem (CID 122170771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).